2-(3-propan-2-yloxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide

C27H27N3O4S — CID 2220654

IUPAC2-(3-propan-2-yloxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide
SMILESCC(C)Oc1cccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)c1
InChIInChI=1S/C27H27N3O4S/c1-18(2)34-21-7-5-6-20(16-21)26-17-24(23-8-3-4-9-25(23)30-26)27(31)29-15-14-19-10-12-22(13-11-19)35(28,32)33/h3-13,16-18H,14-15H2,1-2H3,(H,29,31)(H2,28,32,33)
InChIKeyLHNGEJYIIWOJLM-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.31
Rot. Bonds8

About 2-(3-propan-2-yloxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide

2-(3-propan-2-yloxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide (PubChem CID 2220654) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-(3-propan-2-yloxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-propan-2-yloxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide
PubChem CID2220654
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name2-(3-propan-2-yloxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide
SMILESCC(C)Oc1cccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)c1
InChIInChI=1S/C27H27N3O4S/c1-18(2)34-21-7-5-6-20(16-21)26-17-24(23-8-3-4-9-25(23)30-26)27(31)29-15-14-19-10-12-22(13-11-19)35(28,32)33/h3-13,16-18H,14-15H2,1-2H3,(H,29,31)(H2,28,32,33)
InChIKeyLHNGEJYIIWOJLM-UHFFFAOYSA-N
XLogP4.31
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-yloxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide?
The IUPAC name of 2-(3-propan-2-yloxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide (CID 2220654) is 2-(3-propan-2-yloxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3-propan-2-yloxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3-propan-2-yloxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide is CC(C)Oc1cccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)c1.
What is the InChIKey of 2-(3-propan-2-yloxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide?
The InChIKey is LHNGEJYIIWOJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-18(2)34-21-7-5-6-20(16-21)26-17-24(23-8-3-4-9-25(23)30-26)27(31)29-15-14-19-10-12-22(13-11-19)35(28,32)33/h3-13,16-18H,14-15H2,1-2H3,(H,29,31)(H2,28,32,33).
What are the key properties of 2-(3-propan-2-yloxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide?
2-(3-propan-2-yloxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-yloxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 2220654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).